4378-0364 Screening compound: 2-{[3-(4-tert-butylbenzenesulfonyl)-2-hydroxypropyl]sulfanyl}-5,6,7,8-tetrahydroquinoline-3-carbonitrile

4378-0364 Screening compound: 2-{[3-(4-tert-butylbenzenesulfonyl)-2-hydroxypropyl]sulfanyl}-5,6,7,8-tetrahydroquinoline-3-carbonitrile
4378-0364 Screening compound: 2-{[3-(4-tert-butylbenzenesulfonyl)-2-hydroxypropyl]sulfanyl}-5,6,7,8-tetrahydroquinoline-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 4378-0364
2-{[3-(4-tert-butylbenzenesulfonyl)-2-hydroxypropyl]sulfanyl}-5,6,7,8-tetrahydroquinoline-3-carbonitrile

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

4378-0364

Molecular Formula

C23H28N2O3S2 (C23 H28 N2 O3 S2)

Compound Name

2-{[3-(4-tert-butylbenzenesulfonyl)-2-hydroxypropyl]sulfanyl}-5,6,7,8-tetrahydroquinoline-3-carbonitrile

IUPAC name

2-{[3-(4-tert-butylbenzenesulfonyl)-2-hydroxypropyl]sulfanyl}-5678-tetrahydroquinoline-3-carbonitrile

SMILES

CC(C)(C)c(cc1)ccc1S(CC(CSc1nc(CCCC2)c2cc1C#N)O)(=O)=O

InChI

InChI=1S/C23H28N2O3S2/c1-23(2,3)18-8-10-20(11-9-18)30(27,28)15-19(26)14-29-22-17(13-24)12-16-6-4-5-7-21(16)25-22/h8-12,19,26H,4-7,14-15H2,1-3H3

InChI Key

RSXSYSWYQFTVOA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02973134

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

444.62

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.771

Distribution Coefficient, logD

4.771

Water Solubility, LogSw

-4.53

Polar Surface Area

72.848

Acid Dissociation Constant (pKa)

17.63

Base Dissociation Constant (pKb)

1.23

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

47.80

4378-0364 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

GPCR Targeted Library (31838 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 4378-0364 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4378-0364?
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What is the minimum amount of 4378-0364 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4378-0364
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4378-0364
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 4378-0364 available by request